2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

• ChemBase ID: 706594
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(c2c3c(CNCC3)ccc2)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1cccc2c1CCNC2)C
• InChI: InChI=1S/C18H20N2O2/c1-12-5-6-17(22-11-18(19)21)16(9-12)15-4-2-3-13-10-20-8-7-14(13)15/h2-6,9,20H,7-8,10-11H2,1H3,(H2,19,21)
• InChIKey: WCUWMWPBFVDJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide
• Synonyms: 2-[4-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.937363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91370714
• LogD (pH = 7.4): 0.24729332
• Log P: 2.2454994
• Molar Refractivity: 87.163 cm^3
• Polarizability: 34.87788 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.91
• LOG S: -2.99
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4